(3-chloro-2,4-difluorophenyl)methanol

• ChemBase ID: 98380
• Molecular Formular: C7H5ClF2O
• Molecular Mass: 178.5638064
• Monoisotopic Mass: 177.9996989
• SMILES: Fc1c(ccc(c1Cl)F)CO
• Canonical SMILES: OCc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C7H5ClF2O/c8-6-5(9)2-1-4(3-11)7(6)10/h1-2,11H,3H2
• InChIKey: OTKPKQYYPKSFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2,4-difluorophenyl)methanol
• IUPAC Traditional name: (3-chloro-2,4-difluorophenyl)methanol
• Synonyms: 3-Chloro-2,4-difluorobenzyl alcohol

Database IDs

• CAS Number: 886501-09-3
• PubChem SID: 162084818
• PubChem CID: 3613649

CALCULATED PROPERTIES

• Acid pKa: 14.41172
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0953445
• LogD (pH = 7.4): 2.0953445
• Log P: 2.0953445
• Molar Refractivity: 38.1115 cm^3
• Polarizability: 14.281235 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant